(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide

C12H17F2N3O2 — CID 173125608

IUPAC(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide
SMILESC[C@@H](CC(F)(F)CCC(=O)NC1(C#N)CC1)C(N)=O
InChIInChI=1S/C12H17F2N3O2/c1-8(10(16)19)6-12(13,14)3-2-9(18)17-11(7-15)4-5-11/h8H,2-6H2,1H3,(H2,16,19)(H,17,18)/t8-/m0/s1
InChIKeyMDGFVHFJOHWMFO-QMMMGPOBSA-N
MW273.28 g/mol
LogP1.09
Rot. Bonds7

About (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide

(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide (PubChem CID 173125608) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide.

Molecular Properties

Compound Name(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide
PubChem CID173125608
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide
SMILESC[C@@H](CC(F)(F)CCC(=O)NC1(C#N)CC1)C(N)=O
InChIInChI=1S/C12H17F2N3O2/c1-8(10(16)19)6-12(13,14)3-2-9(18)17-11(7-15)4-5-11/h8H,2-6H2,1H3,(H2,16,19)(H,17,18)/t8-/m0/s1
InChIKeyMDGFVHFJOHWMFO-QMMMGPOBSA-N
XLogP1.09
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide?
The IUPAC name of (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide (CID 173125608) is (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide.
What is the SMILES notation for (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide?
The canonical SMILES for (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide is C[C@@H](CC(F)(F)CCC(=O)NC1(C#N)CC1)C(N)=O.
What is the InChIKey of (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide?
The InChIKey is MDGFVHFJOHWMFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-8(10(16)19)6-12(13,14)3-2-9(18)17-11(7-15)4-5-11/h8H,2-6H2,1H3,(H2,16,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide?
(2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide has a molecular weight of 273.28 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanediamide is sourced from PubChem (CID 173125608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).